[CP2K-user] [CP2K:19027] Re: Visualization of negative frequencies

['RASHMI BRAHMA' via cp2k]

I have attached the input file and outfput files generated from it. 

On Wednesday, June 28, 2023 at 12:56:35 PM UTC+5:30 Victor Volkov wrote:

> Hello, dear Rashmi.
> I am not a developer of CP2K.
>
> First, may be, you need to search through previous communications on the 
> discussion group
> (using keywords like "vibrations", "normal modes" etc) to study them 
> sorting what might be relevant or not. 
>
> Second, I do not think anybody would be able to give you a clear answer 
> for your question
> since setting a system and configuring various parameters is rather 
> demanding - you would need to
> attach an input that somebody would try to approach.
>
> Third, the term you use "visualize" is not clear.
> If you ask how to image atomic displacements about computed normal modes,
> this concerns using other software but not CP2K.
> For example, it is possible to use molden.
> (Sometimes, I program displacement images in Mathematica.)
> Again, using "visualize" is not clear.
>
> I hope, these comments would help you to attract attention of the 
> developers.
>
> Victor 
>
>
>
>   
>
>
>
> On Wed, Jun 28, 2023 at 10:06 AM 'RASHMI BRAHMA' via cp2k <
> cp... at googlegroups.com> wrote:
>
>> Hello
>>
>> I am new to cp2k, and I keep getting negative frequencies even after 
>> optimization of the coordinates of my system. Can anyone help me how can i 
>> visualize those or remove those negative frequencies from my system? Please 
>> help me out.
>>
>> On Tuesday, June 27, 2023 at 7:57:35 PM UTC+5:30 RASHMI BRAHMA wrote:
>>
>>> Hello everyone
>>>
>>> Can anyone tell me where can I visualize negative frequencies that is 
>>> occurring in my system?
>>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/10d5b25d-693b-4faa-b132-cc7041f26db8n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/10d5b25d-693b-4faa-b132-cc7041f26db8n%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/81faf5de-b1cf-4a5c-a5e2-b45acaf6b772n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230628/252231f3/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1Fe.out
Type: application/octet-stream
Size: 244176 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230628/252231f3/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1Fe-VIBRATIONS-1.mol
Type: chemical/x-mdl-molfile
Size: 25897 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230628/252231f3/attachment-0001.mol>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1Fe.inp
Type: chemical/x-gamess-input
Size: 3110 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230628/252231f3/attachment-0001.inp>